CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-158.371287
Energy at 298.15K	-158.381817
HF Energy	-158.371287
Nuclear repulsion energy	129.873861

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3055	3002	0.00
2	A_g	2978	2927	0.00
3	A_g	2960	2909	0.00
4	A_g	1481	1456	0.00
5	A_g	1464	1439	0.00
6	A_g	1386	1362	0.00
7	A_g	1368	1344	0.00
8	A_g	1145	1125	0.00
9	A_g	1045	1027	0.00
10	A_g	825	811	0.00
11	A_g	421	414	0.00
12	A_u	3052	2999	138.95
13	A_u	3010	2958	29.15
14	A_u	1477	1452	16.24
15	A_u	1267	1246	0.26
16	A_u	949	932	1.02
17	A_u	726	714	3.19
18	A_u	215	211	0.00
19	A_u	119	117	0.01
20	B_g	3048	2995	0.00
21	B_g	2988	2936	0.00
22	B_g	1475	1450	0.00
23	B_g	1310	1288	0.00
24	B_g	1184	1164	0.00
25	B_g	803	789	0.00
26	B_g	252	248	0.00
27	B_u	3056	3003	98.92
28	B_u	2977	2926	114.84
29	B_u	2968	2917	60.60
30	B_u	1487	1462	8.02
31	B_u	1468	1443	2.46
32	B_u	1389	1365	4.79
33	B_u	1296	1274	4.47
34	B_u	999	982	0.03
35	B_u	962	945	6.04
36	B_u	256	251	0.01

Unscaled Zero Point Vibrational Energy (zpe) 28429.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 27940.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31+G**

A	B	C
0.77578	0.11972	0.11244

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.641	0.000
C2	-0.423	-0.641	0.000
C3	-0.423	1.923	0.000
C4	0.423	-1.923	0.000
H5	1.086	0.636	0.881
H6	1.086	0.636	-0.881
H7	-1.086	-0.636	0.881
H8	-1.086	-0.636	-0.881
H9	0.207	2.823	0.000
H10	-0.207	-2.823	0.000
H11	-1.072	1.967	-0.888
H12	-1.072	1.967	0.888
H13	1.072	-1.967	-0.888
H14	1.072	-1.967	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5368	1.5353	2.5639	1.1029	1.1029	2.1647	2.1647	2.1922	3.5213	2.1861	2.1861	2.8303	2.8303
C2	1.5368		2.5639	1.5353	2.1647	2.1647	1.1029	1.1029	3.5213	2.1922	2.8303	2.8303	2.1861	2.1861
C3	1.5353	2.5639		3.9370	2.1702	2.1702	2.7860	2.7860	1.0992	4.7504	1.1003	1.1003	4.2601	4.2601
C4	2.5639	1.5353	3.9370		2.7860	2.7860	2.1702	2.1702	4.7504	1.0992	4.2601	4.2601	1.1003	1.1003
H5	1.1029	2.1647	2.1702	2.7860		1.7625	2.5172	3.0729	2.5165	3.7965	3.0914	2.5354	3.1468	2.6026
H6	1.1029	2.1647	2.1702	2.7860	1.7625		3.0729	2.5172	2.5165	3.7965	2.5354	3.0914	2.6026	3.1468
H7	2.1647	1.1029	2.7860	2.1702	2.5172	3.0729		1.7625	3.7965	2.5165	3.1468	2.6026	3.0914	2.5354
H8	2.1647	1.1029	2.7860	2.1702	3.0729	2.5172	1.7625		3.7965	2.5165	2.6026	3.1468	2.5354	3.0914
H9	2.1922	3.5213	1.0992	4.7504	2.5165	2.5165	3.7965	3.7965		5.6612	1.7769	1.7769	4.9473	4.9473
H10	3.5213	2.1922	4.7504	1.0992	3.7965	3.7965	2.5165	2.5165	5.6612		4.9473	4.9473	1.7769	1.7769
H11	2.1861	2.8303	1.1003	4.2601	3.0914	2.5354	3.1468	2.6026	1.7769	4.9473		1.7751	4.4796	4.8185
H12	2.1861	2.8303	1.1003	4.2601	2.5354	3.0914	2.6026	3.1468	1.7769	4.9473	1.7751		4.8185	4.4796
H13	2.8303	2.1861	4.2601	1.1003	3.1468	2.6026	3.0914	2.5354	4.9473	1.7769	4.4796	4.8185		1.7751
H14	2.8303	2.1861	4.2601	1.1003	2.6026	3.1468	2.5354	3.0914	4.9473	1.7769	4.8185	4.4796	1.7751

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.146	C1	C2	H7	109.077
C1	C2	H8	109.077	C1	C3	H9	111.565
C1	C3	H11	111.007	C1	C3	H12	111.007
C2	C1	C3	113.146	C2	C1	H5	109.077
C2	C1	H6	109.077	C2	C4	H10	111.565
C2	C4	H13	111.007	C2	C4	H14	111.007
C3	C1	H5	109.607	C3	C1	H6	109.607
C4	C2	H7	109.607	C4	C2	H8	109.607
H5	C1	H6	106.080	H7	C2	H8	106.080
H9	C3	H11	107.775	H9	C3	H12	107.775
H10	C4	H13	107.775	H10	C4	H14	107.775
H11	C3	H12	107.536	H13	C4	H14	107.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	C	-0.166
3	C	-0.572
4	C	-0.572
5	H	0.143
6	H	0.143
7	H	0.143
8	H	0.143
9	H	0.151
10	H	0.151
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.065	0.423	0.000
y	0.423	-29.444	0.000
z	0.000	0.000	-28.228

Traceless
	x	y	z
x	-0.229	0.423	0.000
y	0.423	-0.798	0.000
z	0.000	0.000	1.027

Polar
3z²-r²	2.054
x²-y²	0.380
xy	0.423
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.275	-0.292	0.000
y	-0.292	8.565	0.000
z	0.000	0.000	6.757

<r²> (average value of r²) Å²

<r²>	120.329
(<r²>)^1/2	10.969

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-158.370319
Energy at 298.15K	-158.380905
HF Energy	-158.370319
Nuclear repulsion energy	131.672444

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3014	49.41
2	A	3051	2998	1.22
3	A	3003	2951	33.92
4	A	2982	2931	35.44
5	A	2965	2914	32.23
6	A	1491	1465	1.99
7	A	1481	1455	4.38
8	A	1463	1438	0.04
9	A	1389	1365	2.90
10	A	1346	1323	0.98
11	A	1287	1265	0.18
12	A	1170	1150	0.04
13	A	1065	1047	0.15
14	A	975	959	0.35
15	A	818	804	0.06
16	A	781	768	1.58
17	A	318	313	0.01
18	A	273	269	0.01
19	A	102	100	0.01
20	B	3061	3008	61.58
21	B	3052	3000	107.86
22	B	3008	2956	41.30
23	B	2980	2928	38.31
24	B	2963	2912	41.28
25	B	1482	1457	10.54
26	B	1475	1450	10.33
27	B	1460	1435	0.39
28	B	1389	1365	7.12
29	B	1341	1318	4.13
30	B	1264	1242	0.59
31	B	1129	1110	2.12
32	B	951	935	0.95
33	B	947	931	3.26
34	B	737	724	3.64
35	B	428	421	0.34
36	B	207	203	0.06

Unscaled Zero Point Vibrational Energy (zpe) 28449.9 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 27960.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31+G**

A	B	C
0.43835	0.15678	0.13359

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.250	0.729	0.627
C2	-0.250	-0.729	0.627
C3	-0.250	1.566	-0.561
C4	0.250	-1.566	-0.561
H5	-0.067	1.211	1.565
H6	1.353	0.730	0.637
H7	0.067	-1.211	1.565
H8	-1.353	-0.730	0.637
H9	0.084	2.610	-0.477
H10	-0.084	-2.610	-0.477
H11	0.121	1.177	-1.519
H12	-1.350	1.568	-0.605
H13	-0.121	-1.177	-1.519
H14	1.350	-1.568	-0.605

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5407	1.5365	2.5836	1.1018	1.1031	2.1626	2.1676	2.1879	3.5323	2.1956	2.1864	2.8934	2.8286
C2	1.5407		2.5836	1.5365	2.1626	2.1676	1.1018	1.1031	3.5323	2.1879	2.8934	2.8286	2.1956	2.1864
C3	1.5365	2.5836		3.1716	2.1629	2.1687	3.5117	2.8151	1.0992	4.1802	1.0986	1.1006	2.9083	3.5190
C4	2.5836	1.5365	3.1716		3.5117	2.8151	2.1629	2.1687	4.1802	1.0992	2.9083	3.5190	1.0986	1.1006
H5	1.1018	2.1626	2.1629	3.5117		1.7631	2.4261	2.5067	2.4803	4.3330	3.0898	2.5458	3.9008	3.8000
H6	1.1031	2.1676	2.1687	2.8151	1.7631		2.5067	3.0751	2.5275	3.8032	2.5231	3.0903	3.2341	2.6125
H7	2.1626	1.1018	3.5117	2.1629	2.4261	2.5067		1.7631	4.3330	2.4803	3.9008	3.8000	3.0898	2.5458
H8	2.1676	1.1031	2.8151	2.1687	2.5067	3.0751	1.7631		3.8032	2.5275	3.2341	2.6125	2.5231	3.0903
H9	2.1879	3.5323	1.0992	4.1802	2.4803	2.5275	4.3330	3.8032		5.2227	1.7718	1.7766	3.9328	4.3676
H10	3.5323	2.1879	4.1802	1.0992	4.3330	3.8032	2.4803	2.5275	5.2227		3.9328	4.3676	1.7718	1.7766
H11	2.1956	2.8934	1.0986	2.9083	3.0898	2.5231	3.9008	3.2341	1.7718	3.9328		1.7753	2.3663	3.1432
H12	2.1864	2.8286	1.1006	3.5190	2.5458	3.0903	3.8000	2.6125	1.7766	4.3676	1.7753		3.1432	4.1379
H13	2.8934	2.1956	2.9083	1.0986	3.9008	3.2341	3.0898	2.5231	3.9328	1.7718	2.3663	3.1432		1.7753
H14	2.8286	2.1864	3.5190	1.1006	3.8000	2.6125	2.5458	3.0903	4.3676	1.7766	3.1432	4.1379	1.7753

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.197	C1	C2	H7	108.716
C1	C2	H8	109.020	C1	C3	H9	111.131
C1	C3	H11	111.779	C1	C3	H12	110.923
C2	C1	C3	114.197	C2	C1	H5	108.716
C2	C1	H6	109.020	C2	C4	H10	111.131
C2	C4	H13	111.779	C2	C4	H14	110.923
C3	C1	H5	109.018	C3	C1	H6	109.392
C4	C2	H7	109.018	C4	C2	H8	109.392
H5	C1	H6	106.192	H7	C2	H8	106.192
H9	C3	H11	107.445	H9	C3	H12	107.724
H10	C4	H13	107.445	H10	C4	H14	107.724
H11	C3	H12	107.648	H13	C4	H14	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	C	-0.166
3	C	-0.567
4	C	-0.567
5	H	0.142
6	H	0.140
7	H	0.142
8	H	0.140
9	H	0.151
10	H	0.151
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.091	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.562	0.072	0.000
y	0.072	-29.023	0.000
z	0.000	0.000	-28.960

Traceless
	x	y	z
x	0.429	0.072	0.000
y	0.072	-0.262	0.000
z	0.000	0.000	-0.167

Polar
3z²-r²	-0.335
x²-y²	0.460
xy	0.072
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.956	-0.063	0.000
y	-0.063	8.193	0.000
z	0.000	0.000	7.312

<r²> (average value of r²) Å²

<r²>	107.985
(<r²>)^1/2	10.392

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)